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Aspects of Many-Body Effects in Molecules and Extended Systems pp 143–153Cite as

Applications of Multi-Reference Coupled-Cluster Theory

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Part of the book series: Lecture Notes in Chemistry ((LNC,volume 50))

Abstract

A fully linked multi-reference coupled-cluster (MRCC) method is used for the calculation of ionization potentials (IP), electron affinities (EA) and excitation energies (EE) of CH+. The model space for the IP/EA calculations consists of determinants where an electron out of an active set of orbitals has been removed/added to an RHF determinant. For the EE calculation the model space is constructed from all particle-hole excitations obtained from the IP/EA active orbitals. Results using the MRCCSD approximation are presented and compared to results obtained from CI, MCSCF, GF, single-reference CC calculations, and experiment.

This work was supported by the U. S. Office of Naval Research

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Author information

Author notes

  1. Sourav Pal

    Present address: Theoretical Chemistry Group, Physical Chemistry Division, National Chemical Laboratory, Pune, 411008, India

Authors and Affiliations

  1. Quantum Theory Project, University of Florida, Gainesville, Florida, 32611, USA

    Renee Mattie, Magnus Rittby & Rodney J. Bartlett

  2. Theoretische Chemie, Physikalische-Chemische Institüt, Universität Heidelberg, D-6900, Heidelberg, Germany

    Sourav Pal

Authors
  1. Renee Mattie
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  2. Magnus Rittby
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  3. Rodney J. Bartlett
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  4. Sourav Pal
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Editor information

Editors and Affiliations

  1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Calcutta, 700-032, India

    D. Mukherjee

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© 1989 Springer-Verlag Berlin Heidelberg

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Mattie, R., Rittby, M., Bartlett, R.J., Pal, S. (1989). Applications of Multi-Reference Coupled-Cluster Theory. In: Mukherjee, D. (eds) Aspects of Many-Body Effects in Molecules and Extended Systems. Lecture Notes in Chemistry, vol 50. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61330-2_7

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  • DOI: https://doi.org/10.1007/978-3-642-61330-2_7

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-50765-9

  • Online ISBN: 978-3-642-61330-2

  • eBook Packages: Springer Book Archive

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